GENERAL INFO

Title: 000228335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -701.954481350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1260 2.5276 1.5476 3.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0093 -118.6660 -109.3005 9.7368 4.8484 -5.6442

JOB |

Energies

Energy Value Units
SCF Done: -701.954422267 Eh
Zero-point correction 0.425655 Eh
Thermal correction to Energy 0.446387 Eh
Thermal correction to Enthalpy 0.447331 Eh
Thermal correction to Gibbs Free Energy 0.375115 Eh
Sum of electronic and zero-point Energies -701.528767 Eh
Sum of electronic and thermal Energies -701.508035 Eh
Sum of electronic and thermal Enthalpies -701.507091 Eh
Sum of electronic and thermal Free Energies -701.579307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1163 2.5972 1.4418 3.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0764 -119.5530 -108.8191 10.1277 4.4593 -5.3295

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